%mem=6400mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

3, 1
2 -0.029781 -0.003224 -2.119095
27 0.002528 0.000100 -0.137263
7 -0.194774 -2.003278 -0.282741
7 0.084666 -0.013638 1.806342
7 0.117124 2.010892 -0.282080
7 -2.008796 0.155191 -0.212443
7 2.006075 -0.144391 -0.298603
1 0.683379 -2.538927 -0.307069
1 -0.747678 -2.447685 0.462886
1 -0.674050 -2.270822 -1.156502
1 0.588335 0.796751 2.194354
1 -0.842042 -0.006320 2.256472
1 0.568540 -0.843081 2.179075
1 -0.282175 2.348347 -1.171749
1 -0.390569 2.533877 0.444194
1 1.067090 2.406008 -0.269453
1 -2.350808 0.205425 -1.185176
1 -2.526985 -0.632741 0.198899
1 -2.404516 0.990647 0.239719
1 2.311303 -0.094640 -1.283720
1 2.541212 0.594414 0.176670
1 2.419163 -1.017710 0.055071

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd





